methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate

C20H23NO4 — CID 69489989

IUPACmethyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C)nc(COC3CCCCO3)c2)c1
InChIInChI=1S/C20H23NO4/c1-14-10-17(15-6-5-7-16(11-15)20(22)23-2)12-18(21-14)13-25-19-8-3-4-9-24-19/h5-7,10-12,19H,3-4,8-9,13H2,1-2H3
InChIKeyBQEJDUQRPNKRJQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.89
Rot. Bonds5

About methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate

methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate (PubChem CID 69489989) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate
PubChem CID69489989
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C)nc(COC3CCCCO3)c2)c1
InChIInChI=1S/C20H23NO4/c1-14-10-17(15-6-5-7-16(11-15)20(22)23-2)12-18(21-14)13-25-19-8-3-4-9-24-19/h5-7,10-12,19H,3-4,8-9,13H2,1-2H3
InChIKeyBQEJDUQRPNKRJQ-UHFFFAOYSA-N
XLogP3.89
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate (CID 69489989) is methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate is COC(=O)c1cccc(-c2cc(C)nc(COC3CCCCO3)c2)c1.
What is the InChIKey of methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate?
The InChIKey is BQEJDUQRPNKRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-10-17(15-6-5-7-16(11-15)20(22)23-2)12-18(21-14)13-25-19-8-3-4-9-24-19/h5-7,10-12,19H,3-4,8-9,13H2,1-2H3.
What are the key properties of methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate?
methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-6-(oxan-2-yloxymethyl)-4-pyridinyl]benzoate is sourced from PubChem (CID 69489989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).